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MMsINC code: MMs01092253

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OCC(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])CC

InChI:

InChI=1/C14H21N3O3/c1-2-11(10-18)15-13-9-12(16-7-3-4-8-16)5-6-14(13)17(19)20/h5-6,9,11,15,18H,2-4,7-8,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.625 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -2.7778	SlogP: 2.3778	Reactive groups: 0

Topological Properties
Globularity: 0.155459	Sterimol/B1: 1.98713	Sterimol/B2: 3.37854	Sterimol/B3: 6.51164
Sterimol/B4: 6.97332	Sterimol/L: 12.903

Surface and Volume Properties
Accessible surface: 512.613	Positive charged surface: 345.033	Negative charged surface: 167.58	Volume: 268.75
Hydrophobic surface: 354.806	Hydrophilic surface: 157.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.